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

C21H14FN3O3S — CID 2006015

IUPAC(1S)-1-(3-fluorophenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(F)c1)N(c1nnc(C)s1)C3=O
InChIInChI=1S/C21H14FN3O3S/c1-10-6-7-15-14(8-10)18(26)16-17(12-4-3-5-13(22)9-12)25(20(27)19(16)28-15)21-24-23-11(2)29-21/h3-9,17H,1-2H3/t17-/m0/s1
InChIKeyFSNBLYIKGOBOGR-KRWDZBQOSA-N
MW407.43 g/mol
LogP4.15
Rot. Bonds2

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

(1S)-1-(3-fluorophenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2006015) has the molecular formula C21H14FN3O3S and a molecular weight of 407.43 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2006015
Molecular FormulaC21H14FN3O3S
Molecular Weight407.43 g/mol
Exact Mass407.07
IUPAC Name(1S)-1-(3-fluorophenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(F)c1)N(c1nnc(C)s1)C3=O
InChIInChI=1S/C21H14FN3O3S/c1-10-6-7-15-14(8-10)18(26)16-17(12-4-3-5-13(22)9-12)25(20(27)19(16)28-15)21-24-23-11(2)29-21/h3-9,17H,1-2H3/t17-/m0/s1
InChIKeyFSNBLYIKGOBOGR-KRWDZBQOSA-N
XLogP4.15
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-fluoro-1-(3-fluorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4893648
7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4271735
1-(3-hydroxyphenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704912
(1R)-1-(3-fluorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2015216
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
(1S)-1-(3-fluorophenyl)-7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7574471
7-bromo-1-(3-bromophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704932
1-(3-fluorophenyl)-7-methyl-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4043740
(1R)-1-(3-fluorophenyl)-2,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7732572
2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4911457
(1R)-7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41009340

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(3-fluorophenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2006015) is (1S)-1-(3-fluorophenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(F)c1)N(c1nnc(C)s1)C3=O.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is FSNBLYIKGOBOGR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H14FN3O3S/c1-10-6-7-15-14(8-10)18(26)16-17(12-4-3-5-13(22)9-12)25(20(27)19(16)28-15)21-24-23-11(2)29-21/h3-9,17H,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(3-fluorophenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 407.43 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2006015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).