N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide

C19H17ClN4O2S — CID 16824279

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide
SMILESCc1cc(Cl)cc2sc(N(CCCn3ccnc3)C(=O)c3ccco3)nc12
InChIInChI=1S/C19H17ClN4O2S/c1-13-10-14(20)11-16-17(13)22-19(27-16)24(18(25)15-4-2-9-26-15)7-3-6-23-8-5-21-12-23/h2,4-5,8-12H,3,6-7H2,1H3
InChIKeyPVHKRVMZAQRKKP-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.78
Rot. Bonds6

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide (PubChem CID 16824279) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide
PubChem CID16824279
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide
SMILESCc1cc(Cl)cc2sc(N(CCCn3ccnc3)C(=O)c3ccco3)nc12
InChIInChI=1S/C19H17ClN4O2S/c1-13-10-14(20)11-16-17(13)22-19(27-16)24(18(25)15-4-2-9-26-15)7-3-6-23-8-5-21-12-23/h2,4-5,8-12H,3,6-7H2,1H3
InChIKeyPVHKRVMZAQRKKP-UHFFFAOYSA-N
XLogP4.78
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide (CID 16824279) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide is Cc1cc(Cl)cc2sc(N(CCCn3ccnc3)C(=O)c3ccco3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide?
The InChIKey is PVHKRVMZAQRKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-13-10-14(20)11-16-17(13)22-19(27-16)24(18(25)15-4-2-9-26-15)7-3-6-23-8-5-21-12-23/h2,4-5,8-12H,3,6-7H2,1H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide has a molecular weight of 400.89 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide is sourced from PubChem (CID 16824279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).