(2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C14H14N4O3S3 — CID 40855547

IUPAC(2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC=CCSc1nnc(NC(=O)[C@@H](C)Sc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H14N4O3S3/c1-3-8-22-14-17-16-13(24-14)15-12(19)9(2)23-11-6-4-10(5-7-11)18(20)21/h3-7,9H,1,8H2,2H3,(H,15,16,19)/t9-/m1/s1
InChIKeyOOXXCRNFHIXWCM-SECBINFHSA-N
MW382.49 g/mol
LogP3.84
Rot. Bonds8

About (2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

(2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 40855547) has the molecular formula C14H14N4O3S3 and a molecular weight of 382.49 g/mol. Its IUPAC name is (2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID40855547
Molecular FormulaC14H14N4O3S3
Molecular Weight382.49 g/mol
Exact Mass382.02
IUPAC Name(2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC=CCSc1nnc(NC(=O)[C@@H](C)Sc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H14N4O3S3/c1-3-8-22-14-17-16-13(24-14)15-12(19)9(2)23-11-6-4-10(5-7-11)18(20)21/h3-7,9H,1,8H2,2H3,(H,15,16,19)/t9-/m1/s1
InChIKeyOOXXCRNFHIXWCM-SECBINFHSA-N
XLogP3.84
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 40855546
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202307
2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 55360911
(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanylpropanamide
CID 9397243
3-methyl-4-nitro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8003929
(2S)-2-(4-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92507886
4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 167756377
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26902410
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680
(2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100636584
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
(3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8003941

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 40855547) is (2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is C=CCSc1nnc(NC(=O)[C@@H](C)Sc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of (2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is OOXXCRNFHIXWCM-SECBINFHSA-N. The full InChI is InChI=1S/C14H14N4O3S3/c1-3-8-22-14-17-16-13(24-14)15-12(19)9(2)23-11-6-4-10(5-7-11)18(20)21/h3-7,9H,1,8H2,2H3,(H,15,16,19)/t9-/m1/s1.
What are the key properties of (2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
(2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 382.49 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 40855547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).