N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide

C21H18FN5O4S2 — CID 138374682

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
SMILES[C-]#[N+]c1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(C)(=O)=O)nc3cc2F)cn1
InChIInChI=1S/C21H18FN5O4S2/c1-23-17-6-3-11(9-24-17)13-7-16-15(8-14(13)22)27-21(32-16)19(33(2,30)31)20(29)25-10-18(28)26-12-4-5-12/h3,6-9,12,19H,4-5,10H2,2H3,(H,25,29)(H,26,28)
InChIKeyMECJJCKRWHPCCJ-UHFFFAOYSA-N
MW487.54 g/mol
LogP2.53
Rot. Bonds7

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (PubChem CID 138374682) has the molecular formula C21H18FN5O4S2 and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
PubChem CID138374682
Molecular FormulaC21H18FN5O4S2
Molecular Weight487.54 g/mol
Exact Mass487.08
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
SMILES[C-]#[N+]c1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(C)(=O)=O)nc3cc2F)cn1
InChIInChI=1S/C21H18FN5O4S2/c1-23-17-6-3-11(9-24-17)13-7-16-15(8-14(13)22)27-21(32-16)19(33(2,30)31)20(29)25-10-18(28)26-12-4-5-12/h3,6-9,12,19H,4-5,10H2,2H3,(H,25,29)(H,26,28)
InChIKeyMECJJCKRWHPCCJ-UHFFFAOYSA-N
XLogP2.53
TPSA122.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (CID 138374682) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is [C-]#[N+]c1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(C)(=O)=O)nc3cc2F)cn1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The InChIKey is MECJJCKRWHPCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4S2/c1-23-17-6-3-11(9-24-17)13-7-16-15(8-14(13)22)27-21(32-16)19(33(2,30)31)20(29)25-10-18(28)26-12-4-5-12/h3,6-9,12,19H,4-5,10H2,2H3,(H,25,29)(H,26,28).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide has a molecular weight of 487.54 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-isocyano-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 138374682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).