2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride

C16H20ClNO4S2 — CID 22687029

IUPAC2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride
SMILESCCCCCOc1cc(OC)ccc1-c1nc(C)c(S(=O)(=O)Cl)s1
InChIInChI=1S/C16H20ClNO4S2/c1-4-5-6-9-22-14-10-12(21-3)7-8-13(14)15-18-11(2)16(23-15)24(17,19)20/h7-8,10H,4-6,9H2,1-3H3
InChIKeyASTOUBRJFBIANA-UHFFFAOYSA-N
MW389.93 g/mol
LogP4.62
Rot. Bonds8

About 2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride

2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride (PubChem CID 22687029) has the molecular formula C16H20ClNO4S2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride
PubChem CID22687029
Molecular FormulaC16H20ClNO4S2
Molecular Weight389.93 g/mol
Exact Mass389.05
IUPAC Name2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride
SMILESCCCCCOc1cc(OC)ccc1-c1nc(C)c(S(=O)(=O)Cl)s1
InChIInChI=1S/C16H20ClNO4S2/c1-4-5-6-9-22-14-10-12(21-3)7-8-13(14)15-18-11(2)16(23-15)24(17,19)20/h7-8,10H,4-6,9H2,1-3H3
InChIKeyASTOUBRJFBIANA-UHFFFAOYSA-N
XLogP4.62
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanamine
CID 82133642
1-(chloromethyl)-2-decoxy-4-methoxybenzene
CID 63534859
5-methoxy-2-undecoxybenzaldehyde
CID 15617492
4-ethyl-2-[4-methoxy-2-(2-phenoxyethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 22683211
4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine
CID 138570577
5-methoxy-2-nonoxyaniline
CID 43128995
2-bromo-4-hexoxybenzenesulfonyl chloride
CID 98469013
6-pentoxynaphthalene-2-sulfonyl chloride
CID 25158139
(2-docosoxy-4-methoxyphenyl)methanol
CID 53257210
1-methoxy-4-tetradecoxybenzene
CID 91712423
(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
(1S)-1-(4-methoxy-2-pentoxyphenyl)ethanol
CID 82001094

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride?
The IUPAC name of 2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride (CID 22687029) is 2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride.
What is the SMILES notation for 2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride?
The canonical SMILES for 2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride is CCCCCOc1cc(OC)ccc1-c1nc(C)c(S(=O)(=O)Cl)s1.
What is the InChIKey of 2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride?
The InChIKey is ASTOUBRJFBIANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4S2/c1-4-5-6-9-22-14-10-12(21-3)7-8-13(14)15-18-11(2)16(23-15)24(17,19)20/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride?
2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride has a molecular weight of 389.93 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-pentoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride is sourced from PubChem (CID 22687029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).