butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate

C14H15N3O4S — CID 15916634

IUPACbutyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C14H15N3O4S/c1-2-3-8-21-14(18)16-13-15-12(9-22-13)10-4-6-11(7-5-10)17(19)20/h4-7,9H,2-3,8H2,1H3,(H,15,16,18)
InChIKeyOKCCVYCBWQYUHO-UHFFFAOYSA-N
MW321.36 g/mol
LogP4.07
Rot. Bonds6

About butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate

butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 15916634) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate
PubChem CID15916634
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Namebutyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C14H15N3O4S/c1-2-3-8-21-14(18)16-13-15-12(9-22-13)10-4-6-11(7-5-10)17(19)20/h4-7,9H,2-3,8H2,1H3,(H,15,16,18)
InChIKeyOKCCVYCBWQYUHO-UHFFFAOYSA-N
XLogP4.07
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butyl N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamate
CID 108733444
2-ethyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 4166054
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide
CID 4646219
butyl N-(4-nitrophenyl)carbamate
CID 522878
3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4192779
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 18227067
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 5130084
2-(3,4-dimethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19176250
3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4287630
2-methoxy-5-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 9047093
ethyl N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamate
CID 3624682

Frequently Asked Questions

What is the IUPAC name of butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate (CID 15916634) is butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate is CCCCOC(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is OKCCVYCBWQYUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-2-3-8-21-14(18)16-13-15-12(9-22-13)10-4-6-11(7-5-10)17(19)20/h4-7,9H,2-3,8H2,1H3,(H,15,16,18).
What are the key properties of butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate?
butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 321.36 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 15916634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).