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

C22H17N3O3S2 — CID 27316424

IUPAC(1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCSc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2)s1
InChIInChI=1S/C22H17N3O3S2/c1-2-12-29-22-24-23-21(30-22)25-17(13-8-4-3-5-9-13)16-18(26)14-10-6-7-11-15(14)28-19(16)20(25)27/h3-11,17H,2,12H2,1H3/t17-/m0/s1
InChIKeyUWPUTVVPNFEUHG-KRWDZBQOSA-N
MW435.53 g/mol
LogP4.90
Rot. Bonds5

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

(1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27316424) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID27316424
Molecular FormulaC22H17N3O3S2
Molecular Weight435.53 g/mol
Exact Mass435.07
IUPAC Name(1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCSc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2)s1
InChIInChI=1S/C22H17N3O3S2/c1-2-12-29-22-24-23-21(30-22)25-17(13-8-4-3-5-9-13)16-18(26)14-10-6-7-11-15(14)28-19(16)20(25)27/h3-11,17H,2,12H2,1H3/t17-/m0/s1
InChIKeyUWPUTVVPNFEUHG-KRWDZBQOSA-N
XLogP4.90
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18818334
1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819075
1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18818355
7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23473171
7-bromo-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707214
(1R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40638092
1-(4-fluorophenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4220056
7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4271735
(1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2040182
1-phenyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4907570
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
2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819001

Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27316424) is (1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCSc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2)s1.
What is the InChIKey of (1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is UWPUTVVPNFEUHG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c1-2-12-29-22-24-23-21(30-22)25-17(13-8-4-3-5-9-13)16-18(26)14-10-6-7-11-15(14)28-19(16)20(25)27/h3-11,17H,2,12H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 435.53 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27316424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).