(E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine

C29H30N6O5S2 — CID 159916837

IUPAC(E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine
SMILESCOc1ccccc1C/N=C(\N)Nc1nc2ccc(C)cc2s1.Cc1ccc2nc(N)sc2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H18N4OS.C8H8N2S.C4H4O4/c1-11-7-8-13-15(9-11)23-17(20-13)21-16(18)19-10-12-5-3-4-6-14(12)22-2;1-5-2-3-6-7(4-5)11-8(9)10-6;5-3(6)1-2-4(7)8/h3-9H,10H2,1-2H3,(H3,18,19,20,21);2-4H,1H3,(H2,9,10);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyRWTPUMZDKJPNPF-WXXKFALUSA-N
MW606.73 g/mol
LogP5.44
Rot. Bonds6

About (E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine

(E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine (PubChem CID 159916837) has the molecular formula C29H30N6O5S2 and a molecular weight of 606.73 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine
PubChem CID159916837
Molecular FormulaC29H30N6O5S2
Molecular Weight606.73 g/mol
Exact Mass606.17
IUPAC Name(E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine
SMILESCOc1ccccc1C/N=C(\N)Nc1nc2ccc(C)cc2s1.Cc1ccc2nc(N)sc2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H18N4OS.C8H8N2S.C4H4O4/c1-11-7-8-13-15(9-11)23-17(20-13)21-16(18)19-10-12-5-3-4-6-14(12)22-2;1-5-2-3-6-7(4-5)11-8(9)10-6;5-3(6)1-2-4(7)8/h3-9H,10H2,1-2H3,(H3,18,19,20,21);2-4H,1H3,(H2,9,10);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyRWTPUMZDKJPNPF-WXXKFALUSA-N
XLogP5.44
TPSA186.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 55.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

N-[(2-methoxyphenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142914
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2448233
(3R)-1-(2-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 25374869
2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 137463555
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 51336701
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 16551618
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2549979
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 24520938
3-(2-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493686
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-2-phenylacetate
CID 23828313

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine (CID 159916837) is (E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine is COc1ccccc1C/N=C(\N)Nc1nc2ccc(C)cc2s1.Cc1ccc2nc(N)sc2c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine?
The InChIKey is RWTPUMZDKJPNPF-WXXKFALUSA-N. The full InChI is InChI=1S/C17H18N4OS.C8H8N2S.C4H4O4/c1-11-7-8-13-15(9-11)23-17(20-13)21-16(18)19-10-12-5-3-4-6-14(12)22-2;1-5-2-3-6-7(4-5)11-8(9)10-6;5-3(6)1-2-4(7)8/h3-9H,10H2,1-2H3,(H3,18,19,20,21);2-4H,1H3,(H2,9,10);1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine?
(E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine has a molecular weight of 606.73 g/mol, XLogP of 5.44, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 159916837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).