(4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate

C21H14F3N5O4S — CID 142682183

IUPAC(4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
SMILESCN(c1ccc(C(F)(F)F)cc1)c1ccc2nc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)sc2n1
InChIInChI=1S/C21H14F3N5O4S/c1-28(13-4-2-12(3-5-13)21(22,23)24)17-11-10-16-18(26-17)34-19(25-16)27-20(30)33-15-8-6-14(7-9-15)29(31)32/h2-11H,1H3,(H,25,27,30)
InChIKeyWZDZEFYTAKNFCE-UHFFFAOYSA-N
MW489.44 g/mol
LogP6.00
Rot. Bonds5

About (4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate

(4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate (PubChem CID 142682183) has the molecular formula C21H14F3N5O4S and a molecular weight of 489.44 g/mol. Its IUPAC name is (4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
PubChem CID142682183
Molecular FormulaC21H14F3N5O4S
Molecular Weight489.44 g/mol
Exact Mass489.07
IUPAC Name(4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
SMILESCN(c1ccc(C(F)(F)F)cc1)c1ccc2nc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)sc2n1
InChIInChI=1S/C21H14F3N5O4S/c1-28(13-4-2-12(3-5-13)21(22,23)24)17-11-10-16-18(26-17)34-19(25-16)27-20(30)33-15-8-6-14(7-9-15)29(31)32/h2-11H,1H3,(H,25,27,30)
InChIKeyWZDZEFYTAKNFCE-UHFFFAOYSA-N
XLogP6.00
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 56.00
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

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(4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate
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(4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate
CID 58958448
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CID 46209419
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
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CID 10355188
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
CID 66584101
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea
CID 142682136
phenyl N-(6-tert-butyl-1,3-benzothiazol-2-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate (CID 142682183) is (4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate is CN(c1ccc(C(F)(F)F)cc1)c1ccc2nc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)sc2n1.
What is the InChIKey of (4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate?
The InChIKey is WZDZEFYTAKNFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O4S/c1-28(13-4-2-12(3-5-13)21(22,23)24)17-11-10-16-18(26-17)34-19(25-16)27-20(30)33-15-8-6-14(7-9-15)29(31)32/h2-11H,1H3,(H,25,27,30).
What are the key properties of (4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate?
(4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate has a molecular weight of 489.44 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 142682183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).