N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide

C13H11N3O2S2 — CID 14962267

IUPACN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc(CN=C=S)cs2)cc1
InChIInChI=1S/C13H11N3O2S2/c1-18-11-4-2-9(3-5-11)12(17)16-13-15-10(7-20-13)6-14-8-19/h2-5,7H,6H2,1H3,(H,15,16,17)
InChIKeyPPSKKDORHXWDFF-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.01
Rot. Bonds5

About N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide

N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide (PubChem CID 14962267) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
PubChem CID14962267
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC NameN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc(CN=C=S)cs2)cc1
InChIInChI=1S/C13H11N3O2S2/c1-18-11-4-2-9(3-5-11)12(17)16-13-15-10(7-20-13)6-14-8-19/h2-5,7H,6H2,1H3,(H,15,16,17)
InChIKeyPPSKKDORHXWDFF-UHFFFAOYSA-N
XLogP3.01
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide (CID 14962267) is N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nc(CN=C=S)cs2)cc1.
What is the InChIKey of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide?
The InChIKey is PPSKKDORHXWDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c1-18-11-4-2-9(3-5-11)12(17)16-13-15-10(7-20-13)6-14-8-19/h2-5,7H,6H2,1H3,(H,15,16,17).
What are the key properties of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide?
N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide has a molecular weight of 305.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 14962267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).