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

C22H15BrClN3O3S — CID 18819396

IUPAC1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(Br)cc2)s1
InChIInChI=1S/C22H15BrClN3O3S/c1-2-3-16-25-26-22(31-16)27-18(11-4-6-12(23)7-5-11)17-19(28)14-10-13(24)8-9-15(14)30-20(17)21(27)29/h4-10,18H,2-3H2,1H3
InChIKeyPSHPLXMCDVTMFA-UHFFFAOYSA-N
MW516.80 g/mol
LogP5.76
Rot. Bonds4

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

1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819396) has the molecular formula C22H15BrClN3O3S and a molecular weight of 516.80 g/mol. Its IUPAC name is 1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18819396
Molecular FormulaC22H15BrClN3O3S
Molecular Weight516.80 g/mol
Exact Mass514.97
IUPAC Name1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(Br)cc2)s1
InChIInChI=1S/C22H15BrClN3O3S/c1-2-3-16-25-26-22(31-16)27-18(11-4-6-12(23)7-5-11)17-19(28)14-10-13(24)8-9-15(14)30-20(17)21(27)29/h4-10,18H,2-3H2,1H3
InChIKeyPSHPLXMCDVTMFA-UHFFFAOYSA-N
XLogP5.76
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.80
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
7-chloro-1-(3,4-dichlorophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819395
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
7-chloro-1-(4-hexoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819428
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
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
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)-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-chloro-1-(3-pentoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819423
7-bromo-1-(3,4-dichlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707220
1-(4-ethylphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819209
1-(3-bromophenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819197

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 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) is 1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(Br)cc2)s1.
What is the InChIKey of 1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PSHPLXMCDVTMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClN3O3S/c1-2-3-16-25-26-22(31-16)27-18(11-4-6-12(23)7-5-11)17-19(28)14-10-13(24)8-9-15(14)30-20(17)21(27)29/h4-10,18H,2-3H2,1H3.
What are the key properties of 1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 516.80 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).