2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide

C28H35ClN2O2S — CID 59943391

IUPAC2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCCCCCCCCCOc1cccc(-c2csc(NC(=O)c3ccccc3Cl)n2)c1
InChIInChI=1S/C28H35ClN2O2S/c1-2-3-4-5-6-7-8-9-10-13-19-33-23-16-14-15-22(20-23)26-21-34-28(30-26)31-27(32)24-17-11-12-18-25(24)29/h11-12,14-18,20-21H,2-10,13,19H2,1H3,(H,30,31,32)
InChIKeyFAGMTXKWYBQHSU-UHFFFAOYSA-N
MW499.12 g/mol
LogP9.02
Rot. Bonds15

About 2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide

2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 59943391) has the molecular formula C28H35ClN2O2S and a molecular weight of 499.12 g/mol. Its IUPAC name is 2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID59943391
Molecular FormulaC28H35ClN2O2S
Molecular Weight499.12 g/mol
Exact Mass498.21
IUPAC Name2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCCCCCCCCCOc1cccc(-c2csc(NC(=O)c3ccccc3Cl)n2)c1
InChIInChI=1S/C28H35ClN2O2S/c1-2-3-4-5-6-7-8-9-10-13-19-33-23-16-14-15-22(20-23)26-21-34-28(30-26)31-27(32)24-17-11-12-18-25(24)29/h11-12,14-18,20-21H,2-10,13,19H2,1H3,(H,30,31,32)
InChIKeyFAGMTXKWYBQHSU-UHFFFAOYSA-N
XLogP9.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.12
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 19197481
2,3-dichloro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 16550460
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
3-pentoxy-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4686613
3-butoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzamide
CID 3524855
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide
CID 4646219
3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2283270
2-(aminomethyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 110452105
2-chloro-N-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 5012288
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 19197460
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 19195208
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(2-chlorophenoxy)acetamide
CID 19196624

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 59943391) is 2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide is CCCCCCCCCCCCOc1cccc(-c2csc(NC(=O)c3ccccc3Cl)n2)c1.
What is the InChIKey of 2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is FAGMTXKWYBQHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O2S/c1-2-3-4-5-6-7-8-9-10-13-19-33-23-16-14-15-22(20-23)26-21-34-28(30-26)31-27(32)24-17-11-12-18-25(24)29/h11-12,14-18,20-21H,2-10,13,19H2,1H3,(H,30,31,32).
What are the key properties of 2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide?
2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 499.12 g/mol, XLogP of 9.02, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 59943391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).