N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide

C22H20N2O4S — CID 41136926

IUPACN-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
SMILESCCCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2c(C)ccc(OC)c21
InChIInChI=1S/C22H20N2O4S/c1-4-11-24-18-17(27-3)10-9-13(2)19(18)29-22(24)23-20(25)15-12-14-7-5-6-8-16(14)28-21(15)26/h5-10,12H,4,11H2,1-3H3/b23-22-
InChIKeyJTNNXQMJEHXWEZ-FCQUAONHSA-N
MW408.48 g/mol
LogP4.28
Rot. Bonds4

About N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide

N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide (PubChem CID 41136926) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
PubChem CID41136926
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC NameN-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
SMILESCCCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2c(C)ccc(OC)c21
InChIInChI=1S/C22H20N2O4S/c1-4-11-24-18-17(27-3)10-9-13(2)19(18)29-22(24)23-20(25)15-12-14-7-5-6-8-16(14)28-21(15)26/h5-10,12H,4,11H2,1-3H3/b23-22-
InChIKeyJTNNXQMJEHXWEZ-FCQUAONHSA-N
XLogP4.28
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 41136943
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984891
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7541284
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984493
2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide
CID 41136958
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136959
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136933
N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 40885271
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16849030
ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204103
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43946229
2,4-dichloro-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885192

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide (CID 41136926) is N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide is CCCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2c(C)ccc(OC)c21.
What is the InChIKey of N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
The InChIKey is JTNNXQMJEHXWEZ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-4-11-24-18-17(27-3)10-9-13(2)19(18)29-22(24)23-20(25)15-12-14-7-5-6-8-16(14)28-21(15)26/h5-10,12H,4,11H2,1-3H3/b23-22-.
What are the key properties of N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide?
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 41136926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).