1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride

C62H68ClN15O6S3 — CID 161314224

IUPAC1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride
SMILESC/N=C(\N)NCCC[C@H](N)C(=O)c1nc2ccccc2s1.C/N=C(\N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)c1nc2ccccc2s1.NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)c1nc2ccccc2s1.O=C(Cl)c1ccccc1
InChIInChI=1S/C21H23N5O2S.C20H21N5O2S.C14H19N5OS.C7H5ClO/c1-23-21(22)24-13-7-11-16(25-19(28)14-8-3-2-4-9-14)18(27)20-26-15-10-5-6-12-17(15)29-20;21-20(22)23-12-6-10-15(24-18(27)13-7-2-1-3-8-13)17(26)19-25-14-9-4-5-11-16(14)28-19;1-17-14(16)18-8-4-5-9(15)12(20)13-19-10-6-2-3-7-11(10)21-13;8-7(9)6-4-2-1-3-5-6/h2-6,8-10,12,16H,7,11,13H2,1H3,(H,25,28)(H3,22,23,24);1-5,7-9,11,15H,6,10,12H2,(H,24,27)(H4,21,22,23);2-3,6-7,9H,4-5,8,15H2,1H3,(H3,16,17,18);1-5H/t16-;15-;9-;/m000./s1
InChIKeyVJHAVYSMHQVKTR-HEUKMXELSA-N
MW1250.98 g/mol
LogP8.11
Rot. Bonds23

About 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride

1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride (PubChem CID 161314224) has the molecular formula C62H68ClN15O6S3 and a molecular weight of 1250.98 g/mol. Its IUPAC name is 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride.

Molecular Properties

Compound Name1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride
PubChem CID161314224
Molecular FormulaC62H68ClN15O6S3
Molecular Weight1250.98 g/mol
Exact Mass1249.43
IUPAC Name1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride
SMILESC/N=C(\N)NCCC[C@H](N)C(=O)c1nc2ccccc2s1.C/N=C(\N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)c1nc2ccccc2s1.NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)c1nc2ccccc2s1.O=C(Cl)c1ccccc1
InChIInChI=1S/C21H23N5O2S.C20H21N5O2S.C14H19N5OS.C7H5ClO/c1-23-21(22)24-13-7-11-16(25-19(28)14-8-3-2-4-9-14)18(27)20-26-15-10-5-6-12-17(15)29-20;21-20(22)23-12-6-10-15(24-18(27)13-7-2-1-3-8-13)17(26)19-25-14-9-4-5-11-16(14)28-19;1-17-14(16)18-8-4-5-9(15)12(20)13-19-10-6-2-3-7-11(10)21-13;8-7(9)6-4-2-1-3-5-6/h2-6,8-10,12,16H,7,11,13H2,1H3,(H,25,28)(H3,22,23,24);1-5,7-9,11,15H,6,10,12H2,(H,24,27)(H4,21,22,23);2-3,6-7,9H,4-5,8,15H2,1H3,(H3,16,17,18);1-5H/t16-;15-;9-;/m000./s1
InChIKeyVJHAVYSMHQVKTR-HEUKMXELSA-N
XLogP8.11
TPSA356.39 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001250.98
LogP ≤ 58.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride?
The IUPAC name of 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride (CID 161314224) is 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride.
What is the SMILES notation for 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride?
The canonical SMILES for 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride is C/N=C(\N)NCCC[C@H](N)C(=O)c1nc2ccccc2s1.C/N=C(\N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)c1nc2ccccc2s1.NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)c1nc2ccccc2s1.O=C(Cl)c1ccccc1.
What is the InChIKey of 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride?
The InChIKey is VJHAVYSMHQVKTR-HEUKMXELSA-N. The full InChI is InChI=1S/C21H23N5O2S.C20H21N5O2S.C14H19N5OS.C7H5ClO/c1-23-21(22)24-13-7-11-16(25-19(28)14-8-3-2-4-9-14)18(27)20-26-15-10-5-6-12-17(15)29-20;21-20(22)23-12-6-10-15(24-18(27)13-7-2-1-3-8-13)17(26)19-25-14-9-4-5-11-16(14)28-19;1-17-14(16)18-8-4-5-9(15)12(20)13-19-10-6-2-3-7-11(10)21-13;8-7(9)6-4-2-1-3-5-6/h2-6,8-10,12,16H,7,11,13H2,1H3,(H,25,28)(H3,22,23,24);1-5,7-9,11,15H,6,10,12H2,(H,24,27)(H4,21,22,23);2-3,6-7,9H,4-5,8,15H2,1H3,(H3,16,17,18);1-5H/t16-;15-;9-;/m000./s1.
What are the key properties of 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride?
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride has a molecular weight of 1250.98 g/mol, XLogP of 8.11, 23 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]benzamide;benzoyl chloride is sourced from PubChem (CID 161314224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).