N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide

C17H21N3O3S2 — CID 67198995

IUPACN-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide
SMILESCc1nc(C)c(S(=O)(=O)N(C)c2cccc(C(=O)C=CN(C)C)c2)s1
InChIInChI=1S/C17H21N3O3S2/c1-12-17(24-13(2)18-12)25(22,23)20(5)15-8-6-7-14(11-15)16(21)9-10-19(3)4/h6-11H,1-5H3
InChIKeyZVDFRUKHYYETSR-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.84
Rot. Bonds6

About N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide

N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide (PubChem CID 67198995) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide
PubChem CID67198995
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC NameN-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide
SMILESCc1nc(C)c(S(=O)(=O)N(C)c2cccc(C(=O)C=CN(C)C)c2)s1
InChIInChI=1S/C17H21N3O3S2/c1-12-17(24-13(2)18-12)25(22,23)20(5)15-8-6-7-14(11-15)16(21)9-10-19(3)4/h6-11H,1-5H3
InChIKeyZVDFRUKHYYETSR-UHFFFAOYSA-N
XLogP2.84
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide (CID 67198995) is N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide is Cc1nc(C)c(S(=O)(=O)N(C)c2cccc(C(=O)C=CN(C)C)c2)s1.
What is the InChIKey of N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide?
The InChIKey is ZVDFRUKHYYETSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-12-17(24-13(2)18-12)25(22,23)20(5)15-8-6-7-14(11-15)16(21)9-10-19(3)4/h6-11H,1-5H3.
What are the key properties of N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide?
N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide has a molecular weight of 379.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 67198995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).