(1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H17ClN2O4S — CID 2041173

IUPAC(1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C26H17ClN2O4S/c1-13-6-8-18-20(10-13)34-26(28-18)29-22(14-4-3-5-16(11-14)32-2)21-23(30)17-12-15(27)7-9-19(17)33-24(21)25(29)31/h3-12,22H,1-2H3/t22-/m0/s1
InChIKeyRCPIJJLBBHCCBF-QFIPXVFZSA-N
MW488.95 g/mol
LogP6.12
Rot. Bonds3

About (1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2041173) has the molecular formula C26H17ClN2O4S and a molecular weight of 488.95 g/mol. Its IUPAC name is (1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2041173
Molecular FormulaC26H17ClN2O4S
Molecular Weight488.95 g/mol
Exact Mass488.06
IUPAC Name(1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C26H17ClN2O4S/c1-13-6-8-18-20(10-13)34-26(28-18)29-22(14-4-3-5-16(11-14)32-2)21-23(30)17-12-15(27)7-9-19(17)33-24(21)25(29)31/h3-12,22H,1-2H3/t22-/m0/s1
InChIKeyRCPIJJLBBHCCBF-QFIPXVFZSA-N
XLogP6.12
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.95
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methoxyphenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4257443
(1R)-1-(3-methoxyphenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2017873
7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4269347
7-chloro-1-(3-methoxyphenyl)-2-(5-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709168
7-chloro-1-(3-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4013762
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 108700122
(1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2040182
2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4911457
(1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41074707
7-chloro-1-(3-chlorophenyl)-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853554
1-(4-chlorophenyl)-2-(3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857343
(1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2004774

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2041173) is (1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)c1.
What is the InChIKey of (1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is RCPIJJLBBHCCBF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H17ClN2O4S/c1-13-6-8-18-20(10-13)34-26(28-18)29-22(14-4-3-5-16(11-14)32-2)21-23(30)17-12-15(27)7-9-19(17)33-24(21)25(29)31/h3-12,22H,1-2H3/t22-/m0/s1.
What are the key properties of (1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 488.95 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2041173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).