1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide

C64H74N12O4S4 — CID 158076688

IUPAC1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide
SMILESCC.CC.CC(=O)c1nc2ccccc2s1.CN(C)C=CC(=O)c1nc2ccccc2s1.CON(C)C(C)=O.Cc1cc(C)cc(N=C(N)N)c1.Cc1cc(C)cc(Nc2nccc(-c3nc4ccccc4s3)n2)c1.c1ccc2scnc2c1
InChIInChI=1S/C19H16N4S.C12H12N2OS.C9H13N3.C9H7NOS.C7H5NS.C4H9NO2.2C2H6/c1-12-9-13(2)11-14(10-12)21-19-20-8-7-16(23-19)18-22-15-5-3-4-6-17(15)24-18;1-14(2)8-7-10(15)12-13-9-5-3-4-6-11(9)16-12;1-6-3-7(2)5-8(4-6)12-9(10)11;1-6(11)9-10-7-4-2-3-5-8(7)12-9;1-2-4-7-6(3-1)8-5-9-7;1-4(6)5(2)7-3;2*1-2/h3-11H,1-2H3,(H,20,21,23);3-8H,1-2H3;3-5H,1-2H3,(H4,10,11,12);2-5H,1H3;1-5H;1-3H3;2*1-2H3
InChIKeyFMLOWFRVYQPVSO-UHFFFAOYSA-N
MW1203.64 g/mol
LogP15.75
Rot. Bonds9

About 1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide

1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide (PubChem CID 158076688) has the molecular formula C64H74N12O4S4 and a molecular weight of 1203.64 g/mol. Its IUPAC name is 1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide
PubChem CID158076688
Molecular FormulaC64H74N12O4S4
Molecular Weight1203.64 g/mol
Exact Mass1202.48
IUPAC Name1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide
SMILESCC.CC.CC(=O)c1nc2ccccc2s1.CN(C)C=CC(=O)c1nc2ccccc2s1.CON(C)C(C)=O.Cc1cc(C)cc(N=C(N)N)c1.Cc1cc(C)cc(Nc2nccc(-c3nc4ccccc4s3)n2)c1.c1ccc2scnc2c1
InChIInChI=1S/C19H16N4S.C12H12N2OS.C9H13N3.C9H7NOS.C7H5NS.C4H9NO2.2C2H6/c1-12-9-13(2)11-14(10-12)21-19-20-8-7-16(23-19)18-22-15-5-3-4-6-17(15)24-18;1-14(2)8-7-10(15)12-13-9-5-3-4-6-11(9)16-12;1-6-3-7(2)5-8(4-6)12-9(10)11;1-6(11)9-10-7-4-2-3-5-8(7)12-9;1-2-4-7-6(3-1)8-5-9-7;1-4(6)5(2)7-3;2*1-2/h3-11H,1-2H3,(H,20,21,23);3-8H,1-2H3;3-5H,1-2H3,(H4,10,11,12);2-5H,1H3;1-5H;1-3H3;2*1-2H3
InChIKeyFMLOWFRVYQPVSO-UHFFFAOYSA-N
XLogP15.75
TPSA220.69 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.64
LogP ≤ 515.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide with MolForge

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Related Compounds

5-(Cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;5-(cyclohexylmethylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide
CID 158526358
bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide
CID 158998846
N-[6-[2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[2-[(2R)-2-phenylpyrrolidin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 160049043
1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;1-(1,3-benzothiazol-2-yl)ethanone;4-(1,3-benzothiazol-2-yl)-N-phenylpyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide;2-phenylguanidine
CID 160329437
3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate
CID 161220012

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide?
The IUPAC name of 1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide (CID 158076688) is 1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide.
What is the SMILES notation for 1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide?
The canonical SMILES for 1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide is CC.CC.CC(=O)c1nc2ccccc2s1.CN(C)C=CC(=O)c1nc2ccccc2s1.CON(C)C(C)=O.Cc1cc(C)cc(N=C(N)N)c1.Cc1cc(C)cc(Nc2nccc(-c3nc4ccccc4s3)n2)c1.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide?
The InChIKey is FMLOWFRVYQPVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S.C12H12N2OS.C9H13N3.C9H7NOS.C7H5NS.C4H9NO2.2C2H6/c1-12-9-13(2)11-14(10-12)21-19-20-8-7-16(23-19)18-22-15-5-3-4-6-17(15)24-18;1-14(2)8-7-10(15)12-13-9-5-3-4-6-11(9)16-12;1-6-3-7(2)5-8(4-6)12-9(10)11;1-6(11)9-10-7-4-2-3-5-8(7)12-9;1-2-4-7-6(3-1)8-5-9-7;1-4(6)5(2)7-3;2*1-2/h3-11H,1-2H3,(H,20,21,23);3-8H,1-2H3;3-5H,1-2H3,(H4,10,11,12);2-5H,1H3;1-5H;1-3H3;2*1-2H3.
What are the key properties of 1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide?
1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide has a molecular weight of 1203.64 g/mol, XLogP of 15.75, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide is sourced from PubChem (CID 158076688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).