(1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H18ClN3O3S — CID 2001080

IUPAC(1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccccc2)s1
InChIInChI=1S/C23H18ClN3O3S/c1-12(2)10-17-25-26-23(31-17)27-19(13-6-4-3-5-7-13)18-20(28)15-11-14(24)8-9-16(15)30-21(18)22(27)29/h3-9,11-12,19H,10H2,1-2H3/t19-/m0/s1
InChIKeyCRDHZYXJLMTPHU-IBGZPJMESA-N
MW451.94 g/mol
LogP5.25
Rot. Bonds4

About (1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2001080) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is (1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2001080
Molecular FormulaC23H18ClN3O3S
Molecular Weight451.94 g/mol
Exact Mass451.08
IUPAC Name(1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccccc2)s1
InChIInChI=1S/C23H18ClN3O3S/c1-12(2)10-17-25-26-23(31-17)27-19(13-6-4-3-5-7-13)18-20(28)15-11-14(24)8-9-16(15)30-21(18)22(27)29/h3-9,11-12,19H,10H2,1-2H3/t19-/m0/s1
InChIKeyCRDHZYXJLMTPHU-IBGZPJMESA-N
XLogP5.25
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-7-chloro-1-(4-chlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40971201
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3360999
(1R)-1-(4-chlorophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40954826
7-bromo-1-(4-chlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819602
(1R)-1-(4-chlorophenyl)-7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2000962
(1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2019422
(1R)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1423311
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4307095
7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4253965
1-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819245
7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707183
(1R)-1-(4-bromophenyl)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2014100

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2001080) is (1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccccc2)s1.
What is the InChIKey of (1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CRDHZYXJLMTPHU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c1-12(2)10-17-25-26-23(31-17)27-19(13-6-4-3-5-7-13)18-20(28)15-11-14(24)8-9-16(15)30-21(18)22(27)29/h3-9,11-12,19H,10H2,1-2H3/t19-/m0/s1.
What are the key properties of (1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 451.94 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2001080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).