[3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate

C12H10N4O5S — CID 175919799

IUPAC[3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate
SMILESCc1cccc(OC(N)=O)c1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H10N4O5S/c1-6-3-2-4-7(21-11(13)18)9(6)10(17)15-12-14-5-8(22-12)16(19)20/h2-5H,1H3,(H2,13,18)(H,14,15,17)
InChIKeyKKFPNZDGLARBCH-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.07
Rot. Bonds4

About [3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate

[3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate (PubChem CID 175919799) has the molecular formula C12H10N4O5S and a molecular weight of 322.30 g/mol. Its IUPAC name is [3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate.

Molecular Properties

Compound Name[3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate
PubChem CID175919799
Molecular FormulaC12H10N4O5S
Molecular Weight322.30 g/mol
Exact Mass322.04
IUPAC Name[3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate
SMILESCc1cccc(OC(N)=O)c1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H10N4O5S/c1-6-3-2-4-7(21-11(13)18)9(6)10(17)15-12-14-5-8(22-12)16(19)20/h2-5H,1H3,(H2,13,18)(H,14,15,17)
InChIKeyKKFPNZDGLARBCH-UHFFFAOYSA-N
XLogP2.07
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate?
The IUPAC name of [3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate (CID 175919799) is [3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate.
What is the SMILES notation for [3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate?
The canonical SMILES for [3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate is Cc1cccc(OC(N)=O)c1C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate?
The InChIKey is KKFPNZDGLARBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5S/c1-6-3-2-4-7(21-11(13)18)9(6)10(17)15-12-14-5-8(22-12)16(19)20/h2-5H,1H3,(H2,13,18)(H,14,15,17).
What are the key properties of [3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate?
[3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate has a molecular weight of 322.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate is sourced from PubChem (CID 175919799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).