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

C22H16ClN3O3S — CID 4253965

IUPAC7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(C)cc2)s1
InChIInChI=1S/C22H16ClN3O3S/c1-3-16-24-25-22(30-16)26-18(12-6-4-11(2)5-7-12)17-19(27)14-10-13(23)8-9-15(14)29-20(17)21(26)28/h4-10,18H,3H2,1-2H3
InChIKeyBWJWVWSAKYULDZ-UHFFFAOYSA-N
MW437.91 g/mol
LogP4.92
Rot. Bonds3

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

7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4253965) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is 7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4253965
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC Name7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(C)cc2)s1
InChIInChI=1S/C22H16ClN3O3S/c1-3-16-24-25-22(30-16)26-18(12-6-4-11(2)5-7-12)17-19(27)14-10-13(23)8-9-15(14)29-20(17)21(26)28/h4-10,18H,3H2,1-2H3
InChIKeyBWJWVWSAKYULDZ-UHFFFAOYSA-N
XLogP4.92
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2007949
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
1-(3,4-dichlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3888955
7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2954139
methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2012640
(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
(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2000032
(1R)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2000033
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4535361
(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
1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819396

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 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) is 7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(C)cc2)s1.
What is the InChIKey of 7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is BWJWVWSAKYULDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-3-16-24-25-22(30-16)26-18(12-6-4-11(2)5-7-12)17-19(27)14-10-13(23)8-9-15(14)29-20(17)21(26)28/h4-10,18H,3H2,1-2H3.
What are the key properties of 7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 437.91 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4253965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).