4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide

C19H13F3N4O6S — CID 27899380

IUPAC4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C19H13F3N4O6S/c20-19(21,22)32-11-4-5-12-15(9-11)33-17(23-12)24-16(27)2-1-7-25-13-6-3-10(26(29)30)8-14(13)31-18(25)28/h3-6,8-9H,1-2,7H2,(H,23,24,27)
InChIKeyKBRRYRLFIYSWSB-UHFFFAOYSA-N
MW482.40 g/mol
LogP4.43
Rot. Bonds7

About 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide

4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide (PubChem CID 27899380) has the molecular formula C19H13F3N4O6S and a molecular weight of 482.40 g/mol. Its IUPAC name is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
PubChem CID27899380
Molecular FormulaC19H13F3N4O6S
Molecular Weight482.40 g/mol
Exact Mass482.05
IUPAC Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C19H13F3N4O6S/c20-19(21,22)32-11-4-5-12-15(9-11)33-17(23-12)24-16(27)2-1-7-25-13-6-3-10(26(29)30)8-14(13)31-18(25)28/h3-6,8-9H,1-2,7H2,(H,23,24,27)
InChIKeyKBRRYRLFIYSWSB-UHFFFAOYSA-N
XLogP4.43
TPSA129.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate
CID 18103777
N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 78813825
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 9043748
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 34054520
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
CID 122625133
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-quinolin-3-ylbutanamide
CID 22830906
N-(3-fluorophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27825104
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]butanamide
CID 60576123
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide (CID 27899380) is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide is O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is KBRRYRLFIYSWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O6S/c20-19(21,22)32-11-4-5-12-15(9-11)33-17(23-12)24-16(27)2-1-7-25-13-6-3-10(26(29)30)8-14(13)31-18(25)28/h3-6,8-9H,1-2,7H2,(H,23,24,27).
What are the key properties of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 482.40 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 27899380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).