2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide

C16H11Cl2N4O3S+ — CID 4227556

IUPAC2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide
SMILESNc1[nH+]c(-c2ccc([N+](=O)[O-])cc2)c(C(=O)Nc2cc(Cl)ccc2Cl)s1
InChIInChI=1S/C16H10Cl2N4O3S/c17-9-3-6-11(18)12(7-9)20-15(23)14-13(21-16(19)26-14)8-1-4-10(5-2-8)22(24)25/h1-7H,(H2,19,21)(H,20,23)/p+1
InChIKeyHEILCTQMJMMPJY-UHFFFAOYSA-O
MW410.26 g/mol
LogP4.28
Rot. Bonds4

About 2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide

2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide (PubChem CID 4227556) has the molecular formula C16H11Cl2N4O3S+ and a molecular weight of 410.26 g/mol. Its IUPAC name is 2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide
PubChem CID4227556
Molecular FormulaC16H11Cl2N4O3S+
Molecular Weight410.26 g/mol
Exact Mass408.99
IUPAC Name2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide
SMILESNc1[nH+]c(-c2ccc([N+](=O)[O-])cc2)c(C(=O)Nc2cc(Cl)ccc2Cl)s1
InChIInChI=1S/C16H10Cl2N4O3S/c17-9-3-6-11(18)12(7-9)20-15(23)14-13(21-16(19)26-14)8-1-4-10(5-2-8)22(24)25/h1-7H,(H2,19,21)(H,20,23)/p+1
InChIKeyHEILCTQMJMMPJY-UHFFFAOYSA-O
XLogP4.28
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(2,5-dichlorophenyl)-N-(4-nitrophenyl)oxamide
CID 108500936
5-amino-N-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80617284
4-amino-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 60629488
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
2-amino-N-(2-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 1069355
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063068
3-amino-4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 43708411
3-amino-N-(2-chloro-5-nitrophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 23745625
N-(2,5-dichlorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26086204
N-(2,5-dichlorophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632332
N-(2,5-dichlorophenyl)-4-[(4-nitrophenoxy)methyl]benzamide
CID 1229718
1-(2,5-dichlorophenyl)-3-(2-methyl-5-nitrophenyl)urea
CID 5122789

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide?
The IUPAC name of 2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide (CID 4227556) is 2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide.
What is the SMILES notation for 2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide?
The canonical SMILES for 2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide is Nc1[nH+]c(-c2ccc([N+](=O)[O-])cc2)c(C(=O)Nc2cc(Cl)ccc2Cl)s1.
What is the InChIKey of 2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide?
The InChIKey is HEILCTQMJMMPJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H10Cl2N4O3S/c17-9-3-6-11(18)12(7-9)20-15(23)14-13(21-16(19)26-14)8-1-4-10(5-2-8)22(24)25/h1-7H,(H2,19,21)(H,20,23)/p+1.
What are the key properties of 2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide?
2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide has a molecular weight of 410.26 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-3-ium-5-carboxamide is sourced from PubChem (CID 4227556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).