2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

C21H17ClN2O2S — CID 30710060

IUPAC2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
SMILESCc1ccc(C)c2sc(N(Cc3ccco3)C(=O)c3ccccc3Cl)nc12
InChIInChI=1S/C21H17ClN2O2S/c1-13-9-10-14(2)19-18(13)23-21(27-19)24(12-15-6-5-11-26-15)20(25)16-7-3-4-8-17(16)22/h3-11H,12H2,1-2H3
InChIKeyCRDRZVXIZSOHFQ-UHFFFAOYSA-N
MW396.90 g/mol
LogP6.01
Rot. Bonds4

About 2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 30710060) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
PubChem CID30710060
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
SMILESCc1ccc(C)c2sc(N(Cc3ccco3)C(=O)c3ccccc3Cl)nc12
InChIInChI=1S/C21H17ClN2O2S/c1-13-9-10-14(2)19-18(13)23-21(27-19)24(12-15-6-5-11-26-15)20(25)16-7-3-4-8-17(16)22/h3-11H,12H2,1-2H3
InChIKeyCRDRZVXIZSOHFQ-UHFFFAOYSA-N
XLogP6.01
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)naphthalene-2-carboxamide
CID 30711551
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 8718598
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 30711431
4-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30711514
N-(furan-2-ylmethyl)-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 30711211
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 30710129
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide
CID 30712434
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839098
4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949459
4-(benzenesulfonamido)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949484
2-(1,3-benzodioxol-5-yl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 41108725
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-propan-2-ylsulfonylbenzamide
CID 30710535

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (CID 30710060) is 2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is Cc1ccc(C)c2sc(N(Cc3ccco3)C(=O)c3ccccc3Cl)nc12.
What is the InChIKey of 2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?
The InChIKey is CRDRZVXIZSOHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-13-9-10-14(2)19-18(13)23-21(27-19)24(12-15-6-5-11-26-15)20(25)16-7-3-4-8-17(16)22/h3-11H,12H2,1-2H3.
What are the key properties of 2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?
2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 396.90 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 30710060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).