propan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate

C16H19N3O3S — CID 89404195

IUPACpropan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate
SMILESCc1cc(N=O)c(C)cc1Cc1nc(NC(=O)OC(C)C)cs1
InChIInChI=1S/C16H19N3O3S/c1-9(2)22-16(20)18-14-8-23-15(17-14)7-12-5-11(4)13(19-21)6-10(12)3/h5-6,8-9H,7H2,1-4H3,(H,18,20)
InChIKeyVCCYMQBKDRVPFF-UHFFFAOYSA-N
MW333.41 g/mol
LogP4.71
Rot. Bonds5

About propan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate

propan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate (PubChem CID 89404195) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is propan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate
PubChem CID89404195
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Namepropan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate
SMILESCc1cc(N=O)c(C)cc1Cc1nc(NC(=O)OC(C)C)cs1
InChIInChI=1S/C16H19N3O3S/c1-9(2)22-16(20)18-14-8-23-15(17-14)7-12-5-11(4)13(19-21)6-10(12)3/h5-6,8-9H,7H2,1-4H3,(H,18,20)
InChIKeyVCCYMQBKDRVPFF-UHFFFAOYSA-N
XLogP4.71
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate (CID 89404195) is propan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate is Cc1cc(N=O)c(C)cc1Cc1nc(NC(=O)OC(C)C)cs1.
What is the InChIKey of propan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate?
The InChIKey is VCCYMQBKDRVPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-9(2)22-16(20)18-14-8-23-15(17-14)7-12-5-11(4)13(19-21)6-10(12)3/h5-6,8-9H,7H2,1-4H3,(H,18,20).
What are the key properties of propan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate?
propan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate has a molecular weight of 333.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[(2,5-dimethyl-4-nitrosophenyl)methyl]-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 89404195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).