4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid

C19H17ClN2O4S2 — CID 141021534

IUPAC4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid
SMILESCC(C)c1cnc(NC(=O)c2ccc(-c3cc(Cl)ccc3S(=O)(=O)O)cc2)s1
InChIInChI=1S/C19H17ClN2O4S2/c1-11(2)16-10-21-19(27-16)22-18(23)13-5-3-12(4-6-13)15-9-14(20)7-8-17(15)28(24,25)26/h3-11H,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeyNICQSPGEFIFRFV-UHFFFAOYSA-N
MW436.94 g/mol
LogP5.09
Rot. Bonds5

About 4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid

4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid (PubChem CID 141021534) has the molecular formula C19H17ClN2O4S2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid
PubChem CID141021534
Molecular FormulaC19H17ClN2O4S2
Molecular Weight436.94 g/mol
Exact Mass436.03
IUPAC Name4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid
SMILESCC(C)c1cnc(NC(=O)c2ccc(-c3cc(Cl)ccc3S(=O)(=O)O)cc2)s1
InChIInChI=1S/C19H17ClN2O4S2/c1-11(2)16-10-21-19(27-16)22-18(23)13-5-3-12(4-6-13)15-9-14(20)7-8-17(15)28(24,25)26/h3-11H,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeyNICQSPGEFIFRFV-UHFFFAOYSA-N
XLogP5.09
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid?
The IUPAC name of 4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid (CID 141021534) is 4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid?
The canonical SMILES for 4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid is CC(C)c1cnc(NC(=O)c2ccc(-c3cc(Cl)ccc3S(=O)(=O)O)cc2)s1.
What is the InChIKey of 4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid?
The InChIKey is NICQSPGEFIFRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S2/c1-11(2)16-10-21-19(27-16)22-18(23)13-5-3-12(4-6-13)15-9-14(20)7-8-17(15)28(24,25)26/h3-11H,1-2H3,(H,21,22,23)(H,24,25,26).
What are the key properties of 4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid?
4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid has a molecular weight of 436.94 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzenesulfonic acid is sourced from PubChem (CID 141021534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).