3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid

C27H19BrN4O4S — CID 174457295

IUPAC3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid
SMILESO=C(O)C=CNC(=O)c1ccc(C(=O)NCc2cccc3[nH]ccc23)c(-c2ccc3ncsc3c2)c1Br
InChIInChI=1S/C27H19BrN4O4S/c28-25-19(27(36)30-11-9-23(33)34)6-5-18(24(25)15-4-7-21-22(12-15)37-14-32-21)26(35)31-13-16-2-1-3-20-17(16)8-10-29-20/h1-12,14,29H,13H2,(H,30,36)(H,31,35)(H,33,34)
InChIKeyABRNMDQGIJFXDA-UHFFFAOYSA-N
MW575.44 g/mol
LogP5.47
Rot. Bonds7

About 3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid

3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid (PubChem CID 174457295) has the molecular formula C27H19BrN4O4S and a molecular weight of 575.44 g/mol. Its IUPAC name is 3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid
PubChem CID174457295
Molecular FormulaC27H19BrN4O4S
Molecular Weight575.44 g/mol
Exact Mass574.03
IUPAC Name3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid
SMILESO=C(O)C=CNC(=O)c1ccc(C(=O)NCc2cccc3[nH]ccc23)c(-c2ccc3ncsc3c2)c1Br
InChIInChI=1S/C27H19BrN4O4S/c28-25-19(27(36)30-11-9-23(33)34)6-5-18(24(25)15-4-7-21-22(12-15)37-14-32-21)26(35)31-13-16-2-1-3-20-17(16)8-10-29-20/h1-12,14,29H,13H2,(H,30,36)(H,31,35)(H,33,34)
InChIKeyABRNMDQGIJFXDA-UHFFFAOYSA-N
XLogP5.47
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.44
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
CID 59038383
2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid
CID 22661330
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-indole-4-carboxamide
CID 63283681
methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
CID 59038380
N-(1,3-thiazol-5-ylmethyl)-1H-indole-4-carboxamide
CID 104583473
N-(1H-indol-4-ylmethyl)propanamide
CID 176935116
N-(1,3-thiazol-2-ylmethyl)-1H-indole-4-carboxamide
CID 61285056
N-(1H-indol-4-ylmethyl)-4-phenoxybenzamide
CID 171059896
N-[(5-bromothiophen-2-yl)methyl]-1H-indole-4-carboxamide
CID 54899979
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-indole-4-carboxamide
CID 134794214
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 17397618
5-acetamido-N-(1H-indol-4-ylmethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 177177101

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid?
The IUPAC name of 3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid (CID 174457295) is 3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid.
What is the SMILES notation for 3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid?
The canonical SMILES for 3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid is O=C(O)C=CNC(=O)c1ccc(C(=O)NCc2cccc3[nH]ccc23)c(-c2ccc3ncsc3c2)c1Br.
What is the InChIKey of 3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid?
The InChIKey is ABRNMDQGIJFXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN4O4S/c28-25-19(27(36)30-11-9-23(33)34)6-5-18(24(25)15-4-7-21-22(12-15)37-14-32-21)26(35)31-13-16-2-1-3-20-17(16)8-10-29-20/h1-12,14,29H,13H2,(H,30,36)(H,31,35)(H,33,34).
What are the key properties of 3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid?
3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid has a molecular weight of 575.44 g/mol, XLogP of 5.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid is sourced from PubChem (CID 174457295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).