N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

C16H13N3O5S2 — CID 2324567

IUPACN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])s3)n2)cc1OC
InChIInChI=1S/C16H13N3O5S2/c1-23-11-4-3-9(7-12(11)24-2)10-8-25-16(17-10)18-15(20)13-5-6-14(26-13)19(21)22/h3-8H,1-2H3,(H,17,18,20)
InChIKeyNTMSFUJLUDOAND-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.05
Rot. Bonds6

About N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 2324567) has the molecular formula C16H13N3O5S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
PubChem CID2324567
Molecular FormulaC16H13N3O5S2
Molecular Weight391.43 g/mol
Exact Mass391.03
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])s3)n2)cc1OC
InChIInChI=1S/C16H13N3O5S2/c1-23-11-4-3-9(7-12(11)24-2)10-8-25-16(17-10)18-15(20)13-5-6-14(26-13)19(21)22/h3-8H,1-2H3,(H,17,18,20)
InChIKeyNTMSFUJLUDOAND-UHFFFAOYSA-N
XLogP4.05
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 2090691
4-methoxy-N-(4-(thiophen-2-yl)thiazol-2-yl)benzamide
CID 746912
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylthiophene-2-carboxamide
CID 862691
3,4,5-trimethoxy-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 1547871
(E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2294485
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 2318971
N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide
CID 2365274
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 2550621
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 4158470
N-(4-(benzo[d][1,3]dioxol-5-yl)thiazol-2-yl)-3-methoxybenzamide
CID 5159412
2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 24979980
2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 25163693

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 2324567) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is COc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])s3)n2)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The InChIKey is NTMSFUJLUDOAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S2/c1-23-11-4-3-9(7-12(11)24-2)10-8-25-16(17-10)18-15(20)13-5-6-14(26-13)19(21)22/h3-8H,1-2H3,(H,17,18,20).
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 2324567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).