N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide

C18H11BrN2O3S — CID 42388106

IUPACN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
SMILESCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cccc(Br)c21
InChIInChI=1S/C18H11BrN2O3S/c1-21-15-12(19)6-4-8-14(15)25-18(21)20-16(22)11-9-10-5-2-3-7-13(10)24-17(11)23/h2-9H,1H3/b20-18-
InChIKeyZTTXOJJUHPVNPP-ZZEZOPTASA-N
MW415.27 g/mol
LogP3.85
Rot. Bonds1

About N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide

N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide (PubChem CID 42388106) has the molecular formula C18H11BrN2O3S and a molecular weight of 415.27 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
PubChem CID42388106
Molecular FormulaC18H11BrN2O3S
Molecular Weight415.27 g/mol
Exact Mass413.97
IUPAC NameN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
SMILESCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cccc(Br)c21
InChIInChI=1S/C18H11BrN2O3S/c1-21-15-12(19)6-4-8-14(15)25-18(21)20-16(22)11-9-10-5-2-3-7-13(10)24-17(11)23/h2-9H,1H3/b20-18-
InChIKeyZTTXOJJUHPVNPP-ZZEZOPTASA-N
XLogP3.85
TPSA64.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-chlorobenzamide
CID 42387958
N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 40885271
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984891
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43946229
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7154009
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984493
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide
CID 7154044
ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204103
methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204819
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide
CID 4625675
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-methylquinoline-6-carboxamide
CID 41260676
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
CID 4119279

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide (CID 42388106) is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide is Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cccc(Br)c21.
What is the InChIKey of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
The InChIKey is ZTTXOJJUHPVNPP-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H11BrN2O3S/c1-21-15-12(19)6-4-8-14(15)25-18(21)20-16(22)11-9-10-5-2-3-7-13(10)24-17(11)23/h2-9H,1H3/b20-18-.
What are the key properties of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide has a molecular weight of 415.27 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 42388106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).