N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

C22H25N3O3S2 — CID 5078156

IUPACN-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H25N3O3S2/c1-4-25-19-14-15(2)13-16(3)20(19)29-22(25)23-21(26)17-7-9-18(10-8-17)30(27,28)24-11-5-6-12-24/h7-10,13-14H,4-6,11-12H2,1-3H3/b23-22-
InChIKeyPXHZDHUBCAZWGP-FCQUAONHSA-N
MW443.59 g/mol
LogP3.87
Rot. Bonds4

About N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 5078156) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID5078156
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H25N3O3S2/c1-4-25-19-14-15(2)13-16(3)20(19)29-22(25)23-21(26)17-7-9-18(10-8-17)30(27,28)24-11-5-6-12-24/h7-10,13-14H,4-6,11-12H2,1-3H3/b23-22-
InChIKeyPXHZDHUBCAZWGP-FCQUAONHSA-N
XLogP3.87
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 40886442
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43943834
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 42523222
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 2152586
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41048061
4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41048074
4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7152633
4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 42388053
N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4196411
4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41102179
methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 98150895
4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4612440

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 5078156) is N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is PXHZDHUBCAZWGP-FCQUAONHSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-4-25-19-14-15(2)13-16(3)20(19)29-22(25)23-21(26)17-7-9-18(10-8-17)30(27,28)24-11-5-6-12-24/h7-10,13-14H,4-6,11-12H2,1-3H3/b23-22-.
What are the key properties of N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 443.59 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 5078156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).