methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

C20H13ClN2O4S — CID 17128870

IUPACmethyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)sc2c1
InChIInChI=1S/C20H13ClN2O4S/c1-26-19(25)12-4-7-14-17(10-12)28-20(22-14)23-18(24)16-9-8-15(27-16)11-2-5-13(21)6-3-11/h2-10H,1H3,(H,22,23,24)
InChIKeyMATHQWJBPRWEKL-UHFFFAOYSA-N
MW412.85 g/mol
LogP5.25
Rot. Bonds4

About methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17128870) has the molecular formula C20H13ClN2O4S and a molecular weight of 412.85 g/mol. Its IUPAC name is methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID17128870
Molecular FormulaC20H13ClN2O4S
Molecular Weight412.85 g/mol
Exact Mass412.03
IUPAC Namemethyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)sc2c1
InChIInChI=1S/C20H13ClN2O4S/c1-26-19(25)12-4-7-14-17(10-12)28-20(22-14)23-18(24)16-9-8-15(27-16)11-2-5-13(21)6-3-11/h2-10H,1H3,(H,22,23,24)
InChIKeyMATHQWJBPRWEKL-UHFFFAOYSA-N
XLogP5.25
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.85
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 39380248
butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127835
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 2977549
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128894
methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128805
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 45497418
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 7545579
methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128869
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (CID 17128870) is methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)sc2c1.
What is the InChIKey of methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is MATHQWJBPRWEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O4S/c1-26-19(25)12-4-7-14-17(10-12)28-20(22-14)23-18(24)16-9-8-15(27-16)11-2-5-13(21)6-3-11/h2-10H,1H3,(H,22,23,24).
What are the key properties of methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 412.85 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).