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

C18H12N2O3S2 — CID 7615195

IUPACN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCSc1cccc2sc(NC(=O)c3cc4ccccc4oc3=O)nc12
InChIInChI=1S/C18H12N2O3S2/c1-24-13-7-4-8-14-15(13)19-18(25-14)20-16(21)11-9-10-5-2-3-6-12(10)23-17(11)22/h2-9H,1H3,(H,19,20,21)
InChIKeyDVTVMPRKXREHFM-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.38
Rot. Bonds3

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

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide (PubChem CID 7615195) has the molecular formula C18H12N2O3S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
PubChem CID7615195
Molecular FormulaC18H12N2O3S2
Molecular Weight368.44 g/mol
Exact Mass368.03
IUPAC NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCSc1cccc2sc(NC(=O)c3cc4ccccc4oc3=O)nc12
InChIInChI=1S/C18H12N2O3S2/c1-24-13-7-4-8-14-15(13)19-18(25-14)20-16(21)11-9-10-5-2-3-6-12(10)23-17(11)22/h2-9H,1H3,(H,19,20,21)
InChIKeyDVTVMPRKXREHFM-UHFFFAOYSA-N
XLogP4.38
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 2150730
2-bromo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615172
3-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25319394
2,6-difluoro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615215
2-oxo-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)chromene-3-carboxamide
CID 7202864
N-(6-chloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 1144036
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615162
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 7590071
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
CID 1185919
1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081214
N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 2093172
2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 7615222

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide (CID 7615195) is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide is CSc1cccc2sc(NC(=O)c3cc4ccccc4oc3=O)nc12.
What is the InChIKey of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The InChIKey is DVTVMPRKXREHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3S2/c1-24-13-7-4-8-14-15(13)19-18(25-14)20-16(21)11-9-10-5-2-3-6-12(10)23-17(11)22/h2-9H,1H3,(H,19,20,21).
What are the key properties of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 7615195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).