methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate

C23H17ClN2O4S — CID 17128869

IUPACmethyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)sc2c1
InChIInChI=1S/C23H17ClN2O4S/c1-13-3-4-14(11-17(13)24)19-9-6-16(30-19)7-10-21(27)26-23-25-18-8-5-15(22(28)29-2)12-20(18)31-23/h3-12H,1-2H3,(H,25,26,27)/b10-7+
InChIKeyOKBBRFFTUHZJHE-JXMROGBWSA-N
MW452.92 g/mol
LogP5.96
Rot. Bonds5

About methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17128869) has the molecular formula C23H17ClN2O4S and a molecular weight of 452.92 g/mol. Its IUPAC name is methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID17128869
Molecular FormulaC23H17ClN2O4S
Molecular Weight452.92 g/mol
Exact Mass452.06
IUPAC Namemethyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)sc2c1
InChIInChI=1S/C23H17ClN2O4S/c1-13-3-4-14(11-17(13)24)19-9-6-16(30-19)7-10-21(27)26-23-25-18-8-5-15(22(28)29-2)12-20(18)31-23/h3-12H,1-2H3,(H,25,26,27)/b10-7+
InChIKeyOKBBRFFTUHZJHE-JXMROGBWSA-N
XLogP5.96
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128805
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17098475
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 21169213
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 23098104
3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
CID 28678387
3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4670080
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128870
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 3627774
diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23100235
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17114348
(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 17128869) is methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)sc2c1.
What is the InChIKey of methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is OKBBRFFTUHZJHE-JXMROGBWSA-N. The full InChI is InChI=1S/C23H17ClN2O4S/c1-13-3-4-14(11-17(13)24)19-9-6-16(30-19)7-10-21(27)26-23-25-18-8-5-15(22(28)29-2)12-20(18)31-23/h3-12H,1-2H3,(H,25,26,27)/b10-7+.
What are the key properties of methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 452.92 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).