N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide

C23H16N2O5S2 — CID 4119279

IUPACN-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
SMILESCn1/c(=N\C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C23H16N2O5S2/c1-25-18-9-8-14(32(2,28)29)11-20(18)31-23(25)24-21(26)17-12-16-15-6-4-3-5-13(15)7-10-19(16)30-22(17)27/h3-12H,1-2H3/b24-23+
InChIKeyFBIBQZKXKSCROX-WCWDXBQESA-N
MW464.52 g/mol
LogP3.64
Rot. Bonds2

About N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide

N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 4119279) has the molecular formula C23H16N2O5S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
PubChem CID4119279
Molecular FormulaC23H16N2O5S2
Molecular Weight464.52 g/mol
Exact Mass464.05
IUPAC NameN-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
SMILESCn1/c(=N\C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C23H16N2O5S2/c1-25-18-9-8-14(32(2,28)29)11-20(18)31-23(25)24-21(26)17-12-16-15-6-4-3-5-13(15)7-10-19(16)30-22(17)27/h3-12H,1-2H3/b24-23+
InChIKeyFBIBQZKXKSCROX-WCWDXBQESA-N
XLogP3.64
TPSA98.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
CID 4190272
ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4138059
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
CID 3582438
methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136301
2,5-dichloro-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3563157
ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 3551841
N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
CID 40888246
3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide
CID 41007124
2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3562310
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 42388106
4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5252740
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-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide?
The IUPAC name of N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide (CID 4119279) is N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide.
What is the SMILES notation for N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide?
The canonical SMILES for N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide is Cn1/c(=N\C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide?
The InChIKey is FBIBQZKXKSCROX-WCWDXBQESA-N. The full InChI is InChI=1S/C23H16N2O5S2/c1-25-18-9-8-14(32(2,28)29)11-20(18)31-23(25)24-21(26)17-12-16-15-6-4-3-5-13(15)7-10-19(16)30-22(17)27/h3-12H,1-2H3/b24-23+.
What are the key properties of N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide?
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 4119279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).