CID 87301041

C22H17FLiN4O3S — CID 87301041

IUPAC—
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cccc(C(=O)O)c3)cc(-c3ccccn3)c2s1.[Li]
InChIInChI=1S/C22H17FN4O3S.Li/c1-2-24-21(30)27-22-26-18-17(23)14(12-6-5-7-13(10-12)20(28)29)11-15(19(18)31-22)16-8-3-4-9-25-16;/h3-11H,2H2,1H3,(H,28,29)(H2,24,26,27,30);
InChIKeyWDQORSPQHWBGQH-UHFFFAOYSA-N
MW443.41 g/mol
LogP4.62
Rot. Bonds5

About CID 87301041

CID 87301041 (PubChem CID 87301041) has the molecular formula C22H17FLiN4O3S and a molecular weight of 443.41 g/mol.

Molecular Properties

Compound NameCID 87301041
PubChem CID87301041
Molecular FormulaC22H17FLiN4O3S
Molecular Weight443.41 g/mol
Exact Mass443.12
IUPAC Name—
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cccc(C(=O)O)c3)cc(-c3ccccn3)c2s1.[Li]
InChIInChI=1S/C22H17FN4O3S.Li/c1-2-24-21(30)27-22-26-18-17(23)14(12-6-5-7-13(10-12)20(28)29)11-15(19(18)31-22)16-8-3-4-9-25-16;/h3-11H,2H2,1H3,(H,28,29)(H2,24,26,27,30);
InChIKeyWDQORSPQHWBGQH-UHFFFAOYSA-N
XLogP4.62
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid
CID 87300631
1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 86654970
2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid
CID 87300685
1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 44600222
2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid
CID 87349986
lithium;1-ethyl-3-(4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)urea;hydride
CID 173051667
1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea
CID 44601176
1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 71765644
1-(5-butoxy-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 87276227
diethyl 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]propanedioate
CID 44600711
S-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate
CID 87349771
1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 123534708

Frequently Asked Questions

What is the IUPAC name of CID 87301041?
The IUPAC name of CID 87301041 (CID 87301041) is not available.
What is the SMILES notation for CID 87301041?
The canonical SMILES for CID 87301041 is CCNC(=O)Nc1nc2c(F)c(-c3cccc(C(=O)O)c3)cc(-c3ccccn3)c2s1.[Li].
What is the InChIKey of CID 87301041?
The InChIKey is WDQORSPQHWBGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S.Li/c1-2-24-21(30)27-22-26-18-17(23)14(12-6-5-7-13(10-12)20(28)29)11-15(19(18)31-22)16-8-3-4-9-25-16;/h3-11H,2H2,1H3,(H,28,29)(H2,24,26,27,30);.
What are the key properties of CID 87301041?
CID 87301041 has a molecular weight of 443.41 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87301041 is sourced from PubChem (CID 87301041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).