N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide

C16H13F3N4O3S2 — CID 67607039

IUPACN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
SMILESCc1nc(CCNC(=O)c2nc3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)sc1C
InChIInChI=1S/C16H13F3N4O3S2/c1-7-8(2)27-12(21-7)3-4-20-14(24)15-22-10-5-9(16(17,18)19)6-11(23(25)26)13(10)28-15/h5-6H,3-4H2,1-2H3,(H,20,24)
InChIKeyKAKWUBGOYNWBNV-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.27
Rot. Bonds5

About N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide

N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 67607039) has the molecular formula C16H13F3N4O3S2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
PubChem CID67607039
Molecular FormulaC16H13F3N4O3S2
Molecular Weight430.43 g/mol
Exact Mass430.04
IUPAC NameN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
SMILESCc1nc(CCNC(=O)c2nc3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)sc1C
InChIInChI=1S/C16H13F3N4O3S2/c1-7-8(2)27-12(21-7)3-4-20-14(24)15-22-10-5-9(16(17,18)19)6-11(23(25)26)13(10)28-15/h5-6H,3-4H2,1-2H3,(H,20,24)
InChIKeyKAKWUBGOYNWBNV-UHFFFAOYSA-N
XLogP4.27
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 67608679
7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide
CID 175982196
7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 67607080
7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 170783581
5-methyl-4-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
CID 46587109
1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea
CID 75519135
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-fluorobenzamide
CID 110739449
N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide
CID 170783587
5-amino-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-methylbenzamide;dihydrochloride
CID 120647219
4-(dimethylamino)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 110746492
N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide
CID 52860951
N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 122182960

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide (CID 67607039) is N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide is Cc1nc(CCNC(=O)c2nc3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)sc1C.
What is the InChIKey of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is KAKWUBGOYNWBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S2/c1-7-8(2)27-12(21-7)3-4-20-14(24)15-22-10-5-9(16(17,18)19)6-11(23(25)26)13(10)28-15/h5-6H,3-4H2,1-2H3,(H,20,24).
What are the key properties of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 67607039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).