(4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol

C24H18N2O5S2 — CID 20998312

IUPAC(4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol
SMILESCOc1ccc(-c2c/c(=N\c3nc4ccc(S(C)(=O)=O)cc4s3)c3cc(O)ccc3o2)cc1
InChIInChI=1S/C24H18N2O5S2/c1-30-16-6-3-14(4-7-16)22-13-20(18-11-15(27)5-10-21(18)31-22)26-24-25-19-9-8-17(33(2,28)29)12-23(19)32-24/h3-13,27H,1-2H3/b26-20+
InChIKeyLMCSBJYZGGQRPT-LHLOQNFPSA-N
MW478.55 g/mol
LogP5.06
Rot. Bonds4

About (4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol

(4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol (PubChem CID 20998312) has the molecular formula C24H18N2O5S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is (4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol.

Molecular Properties

Compound Name(4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol
PubChem CID20998312
Molecular FormulaC24H18N2O5S2
Molecular Weight478.55 g/mol
Exact Mass478.07
IUPAC Name(4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol
SMILESCOc1ccc(-c2c/c(=N\c3nc4ccc(S(C)(=O)=O)cc4s3)c3cc(O)ccc3o2)cc1
InChIInChI=1S/C24H18N2O5S2/c1-30-16-6-3-14(4-7-16)22-13-20(18-11-15(27)5-10-21(18)31-22)26-24-25-19-9-8-17(33(2,28)29)12-23(19)32-24/h3-13,27H,1-2H3/b26-20+
InChIKeyLMCSBJYZGGQRPT-LHLOQNFPSA-N
XLogP5.06
TPSA101.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4E)-4-(1,3-benzothiazol-2-ylimino)-2-(4-methoxyphenyl)chromen-6-ol
CID 20998308
2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid
CID 23736058
2-(4-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)chromen-4-imine
CID 2008026
methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate
CID 5236515
[4,5-dihydroxy-2-(4-methoxyphenyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123337786
2-(4-methoxyphenyl)-1-benzofuran-6-ol
CID 14887928
1-[2-[(E)-[2-(4-methoxyphenyl)-5,7-dimethylchromen-4-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 20998844
(E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine
CID 20998891
2-(4-methoxyphenyl)-4-morpholin-4-ium-4-ylidenechromen-6-ol perchlorate
CID 20998297
2-(6-methoxy-1-benzofuran-2-yl)-1,3-dimethyl-6-methylsulfonylindole
CID 20718981
[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate
CID 20998275
N-(6-chloropyridazin-3-yl)-4-[[2-(3,4-dimethoxyphenyl)-6-methoxychromen-4-ylidene]amino]benzenesulfonamide
CID 6405705

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol?
The IUPAC name of (4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol (CID 20998312) is (4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol.
What is the SMILES notation for (4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol?
The canonical SMILES for (4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol is COc1ccc(-c2c/c(=N\c3nc4ccc(S(C)(=O)=O)cc4s3)c3cc(O)ccc3o2)cc1.
What is the InChIKey of (4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol?
The InChIKey is LMCSBJYZGGQRPT-LHLOQNFPSA-N. The full InChI is InChI=1S/C24H18N2O5S2/c1-30-16-6-3-14(4-7-16)22-13-20(18-11-15(27)5-10-21(18)31-22)26-24-25-19-9-8-17(33(2,28)29)12-23(19)32-24/h3-13,27H,1-2H3/b26-20+.
What are the key properties of (4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol?
(4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol has a molecular weight of 478.55 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol is sourced from PubChem (CID 20998312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).