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

C28H21BrN4O4S — CID 59038383

IUPACmethyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc2ncsc2c1)NC(=O)c1ccc(C(=O)NCc2cccc3[nH]ccc23)cc1Br
InChIInChI=1S/C28H21BrN4O4S/c1-37-28(36)24(11-16-5-8-23-25(12-16)38-15-32-23)33-27(35)20-7-6-17(13-21(20)29)26(34)31-14-18-3-2-4-22-19(18)9-10-30-22/h2-13,15,30H,14H2,1H3,(H,31,34)(H,33,35)/b24-11-
InChIKeyVHMWOTPZBADQSB-MYKKPKGFSA-N
MW589.47 g/mol
LogP5.41
Rot. Bonds7

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

methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate (PubChem CID 59038383) has the molecular formula C28H21BrN4O4S and a molecular weight of 589.47 g/mol. Its IUPAC name is methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
PubChem CID59038383
Molecular FormulaC28H21BrN4O4S
Molecular Weight589.47 g/mol
Exact Mass588.05
IUPAC Namemethyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc2ncsc2c1)NC(=O)c1ccc(C(=O)NCc2cccc3[nH]ccc23)cc1Br
InChIInChI=1S/C28H21BrN4O4S/c1-37-28(36)24(11-16-5-8-23-25(12-16)38-15-32-23)33-27(35)20-7-6-17(13-21(20)29)26(34)31-14-18-3-2-4-22-19(18)9-10-30-22/h2-13,15,30H,14H2,1H3,(H,31,34)(H,33,35)/b24-11-
InChIKeyVHMWOTPZBADQSB-MYKKPKGFSA-N
XLogP5.41
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.47
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
CID 59038380
methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate
CID 74062778
3-[[3-(1,3-benzothiazol-6-yl)-2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoic acid
CID 174457295
2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid
CID 22661330
methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate
CID 70028702
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 17397618
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-indole-4-carboxamide
CID 63283681
N-[[2-fluoro-3-(3-methylbut-2-enoxy)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 59192156
methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate
CID 22661520
N-(1H-indol-4-ylmethyl)-4-phenoxybenzamide
CID 171059896
CID 59918704
CID 59918704
N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 90736257

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate (CID 59038383) is methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate is COC(=O)/C(=C/c1ccc2ncsc2c1)NC(=O)c1ccc(C(=O)NCc2cccc3[nH]ccc23)cc1Br.
What is the InChIKey of methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate?
The InChIKey is VHMWOTPZBADQSB-MYKKPKGFSA-N. The full InChI is InChI=1S/C28H21BrN4O4S/c1-37-28(36)24(11-16-5-8-23-25(12-16)38-15-32-23)33-27(35)20-7-6-17(13-21(20)29)26(34)31-14-18-3-2-4-22-19(18)9-10-30-22/h2-13,15,30H,14H2,1H3,(H,31,34)(H,33,35)/b24-11-.
What are the key properties of methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate?
methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate has a molecular weight of 589.47 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate is sourced from PubChem (CID 59038383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).