N-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine

C15H16Cl2N2OS — CID 3510838

IUPACN-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
SMILESCc1cs/c(=N\c2ccc(Cl)c(Cl)c2)n1CC1CCCO1
InChIInChI=1S/C15H16Cl2N2OS/c1-10-9-21-15(19(10)8-12-3-2-6-20-12)18-11-4-5-13(16)14(17)7-11/h4-5,7,9,12H,2-3,6,8H2,1H3/b18-15-
InChIKeySMJWQSAEWBKNKT-SDXDJHTJSA-N
MW343.28 g/mol
LogP4.58
Rot. Bonds3

About N-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine

N-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine (PubChem CID 3510838) has the molecular formula C15H16Cl2N2OS and a molecular weight of 343.28 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
PubChem CID3510838
Molecular FormulaC15H16Cl2N2OS
Molecular Weight343.28 g/mol
Exact Mass342.04
IUPAC NameN-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
SMILESCc1cs/c(=N\c2ccc(Cl)c(Cl)c2)n1CC1CCCO1
InChIInChI=1S/C15H16Cl2N2OS/c1-10-9-21-15(19(10)8-12-3-2-6-20-12)18-11-4-5-13(16)14(17)7-11/h4-5,7,9,12H,2-3,6,8H2,1H3/b18-15-
InChIKeySMJWQSAEWBKNKT-SDXDJHTJSA-N
XLogP4.58
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine (CID 3510838) is N-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine is Cc1cs/c(=N\c2ccc(Cl)c(Cl)c2)n1CC1CCCO1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
The InChIKey is SMJWQSAEWBKNKT-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H16Cl2N2OS/c1-10-9-21-15(19(10)8-12-3-2-6-20-12)18-11-4-5-13(16)14(17)7-11/h4-5,7,9,12H,2-3,6,8H2,1H3/b18-15-.
What are the key properties of N-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
N-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine has a molecular weight of 343.28 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 3510838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).