N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide

C17H8Cl2N2O3S — CID 2150730

IUPACN-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESO=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H8Cl2N2O3S/c18-10-5-6-12-14(13(10)19)20-17(25-12)21-15(22)9-7-8-3-1-2-4-11(8)24-16(9)23/h1-7H,(H,20,21,22)
InChIKeyAOCGQUNPOIIUJM-UHFFFAOYSA-N
MW391.24 g/mol
LogP4.96
Rot. Bonds2

About N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide

N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide (PubChem CID 2150730) has the molecular formula C17H8Cl2N2O3S and a molecular weight of 391.24 g/mol. Its IUPAC name is N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
PubChem CID2150730
Molecular FormulaC17H8Cl2N2O3S
Molecular Weight391.24 g/mol
Exact Mass389.96
IUPAC NameN-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESO=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H8Cl2N2O3S/c18-10-5-6-12-14(13(10)19)20-17(25-12)21-15(22)9-7-8-3-1-2-4-11(8)24-16(9)23/h1-7H,(H,20,21,22)
InChIKeyAOCGQUNPOIIUJM-UHFFFAOYSA-N
XLogP4.96
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 7590071
N-(6-chloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 1144036
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 7615195
N-(4,5-dichloro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 40619545
2-oxo-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)chromene-3-carboxamide
CID 7202864
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7193004
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
CID 1185919
N-[3-[(2-chlorobenzoyl)amino]phenyl]-2-oxochromene-3-carboxamide
CID 5346060
N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide
CID 7590156
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-naphthalen-2-ylacetamide
CID 16849433
2-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192536
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxochromene-3-carboxamide
CID 4127819

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide (CID 2150730) is N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide is O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The InChIKey is AOCGQUNPOIIUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2N2O3S/c18-10-5-6-12-14(13(10)19)20-17(25-12)21-15(22)9-7-8-3-1-2-4-11(8)24-16(9)23/h1-7H,(H,20,21,22).
What are the key properties of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide has a molecular weight of 391.24 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2150730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).