4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide

C21H18N4O4S — CID 108754607

IUPAC4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide
SMILESCN1C(=O)C(C)(C)c2cc(-c3csc(NC(=O)c4ccc([N+](=O)[O-])cc4)n3)ccc21
InChIInChI=1S/C21H18N4O4S/c1-21(2)15-10-13(6-9-17(15)24(3)19(21)27)16-11-30-20(22-16)23-18(26)12-4-7-14(8-5-12)25(28)29/h4-11H,1-3H3,(H,22,23,26)
InChIKeyTXTARXFWGUEBBO-UHFFFAOYSA-N
MW422.47 g/mol
LogP4.22
Rot. Bonds4

About 4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide

4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 108754607) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID108754607
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide
SMILESCN1C(=O)C(C)(C)c2cc(-c3csc(NC(=O)c4ccc([N+](=O)[O-])cc4)n3)ccc21
InChIInChI=1S/C21H18N4O4S/c1-21(2)15-10-13(6-9-17(15)24(3)19(21)27)16-11-30-20(22-16)23-18(26)12-4-7-14(8-5-12)25(28)29/h4-11H,1-3H3,(H,22,23,26)
InChIKeyTXTARXFWGUEBBO-UHFFFAOYSA-N
XLogP4.22
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1194542
2-methyl-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 108731032
4-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3324049
(E)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]but-2-enamide
CID 108754588
N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 108754689
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
3-chloro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]propanamide
CID 108754688
3-bromo-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]propanamide
CID 108731130
3-methyl-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]butanamide
CID 108754604
2-(2-methoxyethoxy)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 108731053
2-(trifluoromethyl)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 108754585
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide (CID 108754607) is 4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide is CN1C(=O)C(C)(C)c2cc(-c3csc(NC(=O)c4ccc([N+](=O)[O-])cc4)n3)ccc21.
What is the InChIKey of 4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is TXTARXFWGUEBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-21(2)15-10-13(6-9-17(15)24(3)19(21)27)16-11-30-20(22-16)23-18(26)12-4-7-14(8-5-12)25(28)29/h4-11H,1-3H3,(H,22,23,26).
What are the key properties of 4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide?
4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 422.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 108754607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).