N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide

C22H16N2O3S — CID 43946229

IUPACN-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(C)cc(C)c21
InChIInChI=1S/C22H16N2O3S/c1-4-9-24-19-14(3)10-13(2)11-18(19)28-22(24)23-20(25)16-12-15-7-5-6-8-17(15)27-21(16)26/h1,5-8,10-12H,9H2,2-3H3/b23-22-
InChIKeyWWTSKRLGIOLNOQ-FCQUAONHSA-N
MW388.45 g/mol
LogP3.80
Rot. Bonds2

About N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide

N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide (PubChem CID 43946229) has the molecular formula C22H16N2O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
PubChem CID43946229
Molecular FormulaC22H16N2O3S
Molecular Weight388.45 g/mol
Exact Mass388.09
IUPAC NameN-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(C)cc(C)c21
InChIInChI=1S/C22H16N2O3S/c1-4-9-24-19-14(3)10-13(2)11-18(19)28-22(24)23-20(25)16-12-15-7-5-6-8-17(15)27-21(16)26/h1,5-8,10-12H,9H2,2-3H3/b23-22-
InChIKeyWWTSKRLGIOLNOQ-FCQUAONHSA-N
XLogP3.80
TPSA64.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-oxochromene-3-carboxamide
CID 40885271
2-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-3-carboxamide
CID 40885933
N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
CID 40888246
2,5-dichloro-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946181
4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885763
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7152831
methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204819
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 42388106
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
CID 3582438
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide
CID 7154044
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984891

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide (CID 43946229) is N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide is C#CCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(C)cc(C)c21.
What is the InChIKey of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
The InChIKey is WWTSKRLGIOLNOQ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H16N2O3S/c1-4-9-24-19-14(3)10-13(2)11-18(19)28-22(24)23-20(25)16-12-15-7-5-6-8-17(15)27-21(16)26/h1,5-8,10-12H,9H2,2-3H3/b23-22-.
What are the key properties of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 43946229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).