N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide

C20H15ClN2O3S — CID 40885271

IUPACN-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
SMILESCCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(Cl)cc(C)c21
InChIInChI=1S/C20H15ClN2O3S/c1-3-23-17-11(2)8-13(21)10-16(17)27-20(23)22-18(24)14-9-12-6-4-5-7-15(12)26-19(14)25/h4-10H,3H2,1-2H3/b22-20-
InChIKeyXXGVBPVTEZHDHU-XDOYNYLZSA-N
MW398.87 g/mol
LogP4.53
Rot. Bonds2

About N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide

N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide (PubChem CID 40885271) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
PubChem CID40885271
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC NameN-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
SMILESCCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(Cl)cc(C)c21
InChIInChI=1S/C20H15ClN2O3S/c1-3-23-17-11(2)8-13(21)10-16(17)27-20(23)22-18(24)14-9-12-6-4-5-7-15(12)26-19(14)25/h4-10H,3H2,1-2H3/b22-20-
InChIKeyXXGVBPVTEZHDHU-XDOYNYLZSA-N
XLogP4.53
TPSA64.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204819
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43946229
ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204103
N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 40885354
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide
CID 7154044
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbenzamide
CID 40885342
3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 3563539
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984891
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984493
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 41136926
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 42388106
N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
CID 40888246

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide (CID 40885271) is N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide is CCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(Cl)cc(C)c21.
What is the InChIKey of N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
The InChIKey is XXGVBPVTEZHDHU-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-3-23-17-11(2)8-13(21)10-16(17)27-20(23)22-18(24)14-9-12-6-4-5-7-15(12)26-19(14)25/h4-10H,3H2,1-2H3/b22-20-.
What are the key properties of N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide has a molecular weight of 398.87 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 40885271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).