N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine

C15H13N5O3S2 — CID 133425530

IUPACN-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccccc1Nc1nnc(Sc2ncc([N+](=O)[O-])cc2C)s1
InChIInChI=1S/C15H13N5O3S2/c1-9-7-10(20(21)22)8-16-13(9)24-15-19-18-14(25-15)17-11-5-3-4-6-12(11)23-2/h3-8H,1-2H3,(H,17,18)
InChIKeyMHQPNGBDBNFHJX-UHFFFAOYSA-N
MW375.44 g/mol
LogP4.05
Rot. Bonds6

About N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine

N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133425530) has the molecular formula C15H13N5O3S2 and a molecular weight of 375.44 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID133425530
Molecular FormulaC15H13N5O3S2
Molecular Weight375.44 g/mol
Exact Mass375.05
IUPAC NameN-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccccc1Nc1nnc(Sc2ncc([N+](=O)[O-])cc2C)s1
InChIInChI=1S/C15H13N5O3S2/c1-9-7-10(20(21)22)8-16-13(9)24-15-19-18-14(25-15)17-11-5-3-4-6-12(11)23-2/h3-8H,1-2H3,(H,17,18)
InChIKeyMHQPNGBDBNFHJX-UHFFFAOYSA-N
XLogP4.05
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133425543
N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133426581
5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 133425735
(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2371507
N-(2-methoxyphenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 18099622
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220853
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9220751
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 3573043
tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7857462
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2611727
4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4814014
N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18778734

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine (CID 133425530) is N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine is COc1ccccc1Nc1nnc(Sc2ncc([N+](=O)[O-])cc2C)s1.
What is the InChIKey of N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is MHQPNGBDBNFHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3S2/c1-9-7-10(20(21)22)8-16-13(9)24-15-19-18-14(25-15)17-11-5-3-4-6-12(11)23-2/h3-8H,1-2H3,(H,17,18).
What are the key properties of N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 375.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133425530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).