3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde

C12H11ClN2O2S — CID 168583808

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1NCc1cnc(Cl)s1
InChIInChI=1S/C12H11ClN2O2S/c1-17-11-3-2-8(7-16)4-10(11)14-5-9-6-15-12(13)18-9/h2-4,6-7,14H,5H2,1H3
InChIKeySXORDVXJVQVRSM-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.23
Rot. Bonds5

About 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde

3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde (PubChem CID 168583808) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde
PubChem CID168583808
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1NCc1cnc(Cl)s1
InChIInChI=1S/C12H11ClN2O2S/c1-17-11-3-2-8(7-16)4-10(11)14-5-9-6-15-12(13)18-9/h2-4,6-7,14H,5H2,1H3
InChIKeySXORDVXJVQVRSM-UHFFFAOYSA-N
XLogP3.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methoxy-5-(tetrazol-1-yl)aniline
CID 168580468
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid
CID 168583321
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyaniline
CID 168583076
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxy-2-methyl-1,3-benzothiazol-6-amine
CID 168583226
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide
CID 168580701
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline
CID 168582107
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate
CID 168581674
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-5-fluoroaniline
CID 168581269
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid
CID 63742291
N-(5-formyl-2-methoxyphenyl)formamide
CID 168654093
2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine
CID 168582352
N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxyphenyl]acetamide
CID 60982787

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde (CID 168583808) is 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1NCc1cnc(Cl)s1.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde?
The InChIKey is SXORDVXJVQVRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-17-11-3-2-8(7-16)4-10(11)14-5-9-6-15-12(13)18-9/h2-4,6-7,14H,5H2,1H3.
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde?
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde has a molecular weight of 282.75 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde is sourced from PubChem (CID 168583808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).